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227714

Sigma-Aldrich

3,4,5-Trimethoxytoluene

97%

Synonym(s):

5-Methylpyrogallol trimethyl ether

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About This Item

Linear Formula:
(CH3O)3C6H2CH3
CAS Number:
Molecular Weight:
182.22
Beilstein:
1953791
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

Assay

97%

refractive index

n20/D 1.523 (lit.)

bp

117-118 °C/5 mmHg (lit.)

mp

24-26 °C (lit.)

density

1.082 g/mL at 25 °C (lit.)

SMILES string

COc1cc(C)cc(OC)c1OC

InChI

1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

InChI key

KCIZTNZGSBSSRM-UHFFFAOYSA-N

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Application

3,4,5-Trimethoxytoluene was used as a substructure model compound in the reaction of trimethoprim with free available chlorine (i.e. HOCl).

Storage Class Code

10 - Combustible liquids

WGK

WGK 1

Flash Point(F)

165.2 °F - closed cup

Flash Point(C)

74 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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In a structure-activity relationship (SAR) study, 3-methoxy-1,4-phenanthrenequinones, calanquinone A (6a), denbinobin (6b), 5-OAc-calanquinone A (7a) and 5-OAc-denbinobin (7b), have significantly promising cytotoxicity against various human cancer cell lines (IC(50) 0.08-1.66 µg/mL). Moreover, we also established a superior pharmacophore model for
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